Back to Search
Molecule
Nicotinyl Methylamide
CAS: 114-33-0 · C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114-33-0
- Molecular Formula
- C7H8N2O
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
114-33-0
SMILES
CN=C(O)c1cccnc1
InChI Key
ZYVXHFWBYUDDBM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
Names and Synonyms
- Nicotinyl Methylamide Synonym
- 3-Pyridinecarboxamide, N-methyl- Synonym
- Nicotinamide, N-methyl- Synonym
- N-Methyl-3-pyridinecarboxamide Synonym
- Nicotinic acid methylamide Synonym
- 3-(Methylcarbamoyl)pyridine Synonym
- N-Methylnicotinamide Synonym
- N′-Methylnicotinamide Synonym
- SR 4415 Synonym
- 3-(N-Methylcarbamoyl)pyridine Synonym
- NSC 66521 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 103.5 °C | CAS Common Chemistry |
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nicotinyl_methylamide | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZYVXHFWBYUDDBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N′-Methylnicotinamide | CAS Common Chemistry |
| Nicotinyl methylamide | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.016 | RDKit |
| Molar Refractivity | 39.32680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 136.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
